Monte Carlo Modeling of Diffuse Scattering from Single Crystals: The Program ZMC

Autor:	Eric J. Chan, Thomas Welberry, Darren Goossens, Aidan Heerdegen
Rok vydání:	2010
Předmět:	Diffraction Physics Crystallographic point group education.field_of_study Scattering Monte Carlo method Population Metals and Alloys Bragg's law Condensed Matter Physics Reciprocal lattice Mechanics of Materials Statistical physics education Single crystal
Zdroj:	Metallurgical and Materials Transactions A. 42:23-31
ISSN:	1543-1940 1073-5623
Popis:	Diffuse scattering probes the local ordering in a crystal, whereas Bragg peaks are descriptive of the average long-range ordering. The population of local configurations can be explored by modeling the three-dimensional distribution of diffuse scattering. Local configurations are not constrained by the average crystallographic symmetry, so one way of modeling diffuse scattering is by modeling a disordered (short-range-ordered) structure and then calculating its diffuse scattering. The structure must contain enough unit cells to give a statistically valid model of the populations of local configurations, and so requirements for a program to model this ordering are very different from programs that model average crystal structures (used to fit the Bragg diffraction). ZMC is a program that has been developed to model diffuse scattering, particularly from molecular crystals. The strategies used to tackle the problem and the way in which they are implemented will be discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::657a60250ea987252af42955cc2ea0aa https://doi.org/10.1007/s11661-010-0199-1 Zobrazit plný text záznamu Full text from SpringerLink